N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine

C9H14N2O — CID 134548275

IUPACN-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine
SMILESCCNc1noc2c1CCCC2
InChIInChI=1S/C9H14N2O/c1-2-10-9-7-5-3-4-6-8(7)12-11-9/h2-6H2,1H3,(H,10,11)
InChIKeyKZSKLNXYHPXBLB-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.99
Rot. Bonds2

About N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine

N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine (PubChem CID 134548275) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine
PubChem CID134548275
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC NameN-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine
SMILESCCNc1noc2c1CCCC2
InChIInChI=1S/C9H14N2O/c1-2-10-9-7-5-3-4-6-8(7)12-11-9/h2-6H2,1H3,(H,10,11)
InChIKeyKZSKLNXYHPXBLB-UHFFFAOYSA-N
XLogP1.99
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine?
The IUPAC name of N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine (CID 134548275) is N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine?
The canonical SMILES for N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine is CCNc1noc2c1CCCC2.
What is the InChIKey of N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine?
The InChIKey is KZSKLNXYHPXBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-10-9-7-5-3-4-6-8(7)12-11-9/h2-6H2,1H3,(H,10,11).
What are the key properties of N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine?
N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine has a molecular weight of 166.22 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-amine is sourced from PubChem (CID 134548275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).